UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

24811608
24811608
24811610
24811610
7736068
7736068

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Popular Name: (3R)-N-[2-(3,4-difluoroanilino)-2-oxo-ethyl]-3-methyl-1-oxo-isochromane-3-carboxamide (3R)-N-[2-(3,4-difluoroanilino)-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.73 6.57 -17.81 2 6 0 85 374.343 4 ↓

Analogs

24811608
24811608
24811610
24811610
7736068
7736068

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[2-(3,4-difluoroanilino)-2-oxo-ethyl]-3-methyl-1-oxo-isochromane-3-carboxamide (3S)-N-[2-(3,4-difluoroanilino)-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.73 6.71 -18.44 2 6 0 85 374.343 4 ↓

Analogs

9513054
9513054
9513056
9513056
30861992
30861992
30861998
30861998
22618306
22618306

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Popular Name: (3R)-N-[2-(2-bromoanilino)-2-oxo-ethyl]-N,3-dimethyl-1-oxo-isochromane-3-carboxamide (3R)-N-[2-(2-bromoanilino)-2-oxo…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.48 9.48 -12.52 1 6 0 76 431.286 4 ↓

Analogs

9513054
9513054
9513056
9513056
30861992
30861992
30861998
30861998
22618306
22618306

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[2-(2-bromoanilino)-2-oxo-ethyl]-N,3-dimethyl-1-oxo-isochromane-3-carboxamide (3S)-N-[2-(2-bromoanilino)-2-oxo…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.48 9.43 -16.42 1 6 0 76 431.286 4 ↓

Analogs

23119398
23119398
23119397
23119397
24598128
24598128
24598125
24598125

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Popular Name: (3S)-N,3-dimethyl-1-oxo-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]isochromane-3-carboxamide (3S)-N,3-dimethyl-1-oxo-N-[2-oxo…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.98 10.83 -13.43 1 6 0 76 394.471 4 ↓

Analogs

23119398
23119398
23119397
23119397
24598128
24598128
24598125
24598125

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N,3-dimethyl-1-oxo-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]isochromane-3-carboxamide (3R)-N,3-dimethyl-1-oxo-N-[2-oxo…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.98 10.91 -17.21 1 6 0 76 394.471 4 ↓

Analogs

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Popular Name: (3S)-N-[2-(2,3-dimethylanilino)-2-oxo-ethyl]-N-methyl-1-oxo-isochromane-3-carboxamide (3S)-N-[2-(2,3-dimethylanilino)-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.07 10.31 -22.15 1 6 0 76 366.417 4 ↓

Analogs

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Popular Name: (3R)-N-[2-(2,3-dimethylanilino)-2-oxo-ethyl]-N-methyl-1-oxo-isochromane-3-carboxamide (3R)-N-[2-(2,3-dimethylanilino)-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.07 10.28 -27.12 1 6 0 76 366.417 4 ↓

Analogs

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Popular Name: (3R)-3-methyl-1-oxo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]isochromane-3-carboxamide (3R)-3-methyl-1-oxo-N-[2-oxo-2-(…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.82 6.68 -12.43 2 6 0 85 392.333 4 ↓

Analogs

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Popular Name: (3S)-N-[2-(2-ethylanilino)-2-oxo-ethyl]-N-methyl-1-oxo-isochromane-3-carboxamide (3S)-N-[2-(2-ethylanilino)-2-oxo…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.14 10.56 -21.14 1 6 0 76 366.417 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[2-(2-ethylanilino)-2-oxo-ethyl]-N-methyl-1-oxo-isochromane-3-carboxamide (3R)-N-[2-(2-ethylanilino)-2-oxo…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.14 10.54 -25.71 1 6 0 76 366.417 5 ↓

Parameters Provided:

ring.id = 137026
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 137026 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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